643779
  -OEChem-12171809313D

 27 26  0     0  0  0  0  0  0999 V2000
    2.9393   -2.4279    0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3463    0.9610   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6238    0.8643    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.9870   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    0.8300    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494   -0.2470    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843    2.3671    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.0878    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -0.0768   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4188   -1.6767    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -1.4931   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    1.8618   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    0.1295   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830   -0.0105    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881    1.7300    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4956    1.8148    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    2.3416    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    2.9036    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    2.9392   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9542   -0.5241    0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -0.5674   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    0.9758   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -2.1522    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -1.7812    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5969   -2.2334   -0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    0.0383    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -1.6618   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
16
23
50
21
43
37
52
39
33
3
49
30
18
45
7
8
53
24
38
42
2
41
26
32
5
25
31
13
4
51
6
48
46
28
44
10
47
12
27
11
19
17
40
14
34
15
29
35
9
22
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 0.5
16 0.15
2 0.14
26 0.15
27 0.06
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 -0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 6 9 10 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D2C300000001

> <PUBCHEM_MMFF94_ENERGY>
10.3492

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14979959181311280913
10922523 26 18040712584905180469
12932764 1 18339940271804795605
14251705 54 18046919443776575507
14251717 144 18410290307004444590
14325111 11 18338236071921111905
14350558 41 18409171016941364373
15477762 27 18410012122083225070
177051 138 18060419079827057863
18186145 218 17676202455805362569
18619055 16 18341328972344222909
20201158 50 18409167722680466299
20279233 1 18261673778628011353
20645477 70 18409444800011579519
20671657 53 18339082566703506510
20711985 365 18339080367954934145
20871998 22 18197216954138964870
22169311 21 18336258046197083221
23530152 11 18122349244566531150
23552423 10 18337397127036816833
58051976 378 18339926038240972404
581208 293 18339919419611674128
7364860 26 18413670231818686216
81539 233 18262235659287836244

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.55
2.3
0.7
4.45
0.78
0
1.33
-0.48
-2.42
0.08
0.1
-0.08
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.777

> <PUBCHEM_SHAPE_VOLUME>
139

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$